N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline

C13H16F3NO — CID 62646141

IUPACN-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(C(F)(F)F)cc1)C1CCCO1
InChIInChI=1S/C13H16F3NO/c1-9(12-3-2-8-18-12)17-11-6-4-10(5-7-11)13(14,15)16/h4-7,9,12,17H,2-3,8H2,1H3
InChIKeyBLPOEQIAHSQWKL-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.68
Rot. Bonds3

About N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline

N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 62646141) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID62646141
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(C(F)(F)F)cc1)C1CCCO1
InChIInChI=1S/C13H16F3NO/c1-9(12-3-2-8-18-12)17-11-6-4-10(5-7-11)13(14,15)16/h4-7,9,12,17H,2-3,8H2,1H3
InChIKeyBLPOEQIAHSQWKL-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750412
N-[oxolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65328590
4-N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770784
N-methyl-1-(oxan-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 115849284
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43111659
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 35272557
3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 43533841
3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 55086070
N-[1-(1-ethylpiperidin-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43307675
(2S)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 42563008
(2S)-N-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 1245791
4-N-[1-(oxolan-2-yl)ethyl]-1H-pyrazole-4,5-diamine
CID 82236284

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline (CID 62646141) is N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline is CC(Nc1ccc(C(F)(F)F)cc1)C1CCCO1.
What is the InChIKey of N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is BLPOEQIAHSQWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9(12-3-2-8-18-12)17-11-6-4-10(5-7-11)13(14,15)16/h4-7,9,12,17H,2-3,8H2,1H3.
What are the key properties of N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline?
N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 62646141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).